(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide

C29H46ClN5O2 — CID 87303662

IUPAC(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide
SMILESCNCC(CC1CCCCC1)/N=C(\NC#N)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
InChIInChI=1S/C29H46ClN5O2/c1-32-20-27(18-23-10-4-3-5-11-23)34-28(33-22-31)35-16-9-13-25(21-35)29(36,15-6-7-17-37-2)24-12-8-14-26(30)19-24/h8,12,14,19,23,25,27,32,36H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,33,34)/t25-,27?,29-/m1/s1
InChIKeyBVKXMNLUYUVJEE-ZRFWWRLBSA-N
MW532.17 g/mol
LogP5.04
Rot. Bonds12

About (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide (PubChem CID 87303662) has the molecular formula C29H46ClN5O2 and a molecular weight of 532.17 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide
PubChem CID87303662
Molecular FormulaC29H46ClN5O2
Molecular Weight532.17 g/mol
Exact Mass531.33
IUPAC Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide
SMILESCNCC(CC1CCCCC1)/N=C(\NC#N)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
InChIInChI=1S/C29H46ClN5O2/c1-32-20-27(18-23-10-4-3-5-11-23)34-28(33-22-31)35-16-9-13-25(21-35)29(36,15-6-7-17-37-2)24-12-8-14-26(30)19-24/h8,12,14,19,23,25,27,32,36H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,33,34)/t25-,27?,29-/m1/s1
InChIKeyBVKXMNLUYUVJEE-ZRFWWRLBSA-N
XLogP5.04
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.17
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189993
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67193596
3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191243
(3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191579
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 11584044
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide
CID 11555687
(3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one
CID 58247100
3-[5-amino-1-(3-chlorophenyl)-1-hydroxy-5-oxopentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68714483
(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67190797
methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 46225011
[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 59411496
(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 58246652

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide?
The IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide (CID 87303662) is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide.
What is the SMILES notation for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide?
The canonical SMILES for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide is CNCC(CC1CCCCC1)/N=C(\NC#N)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide?
The InChIKey is BVKXMNLUYUVJEE-ZRFWWRLBSA-N. The full InChI is InChI=1S/C29H46ClN5O2/c1-32-20-27(18-23-10-4-3-5-11-23)34-28(33-22-31)35-16-9-13-25(21-35)29(36,15-6-7-17-37-2)24-12-8-14-26(30)19-24/h8,12,14,19,23,25,27,32,36H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,33,34)/t25-,27?,29-/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide?
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide has a molecular weight of 532.17 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-cyano-N'-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 87303662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).